3UDE
Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 52.910, 70.980, 36.380 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.473 - 1.881 |
R-factor | 0.1837 |
Rwork | 0.178 |
R-free | 0.23700 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3ilj |
RMSD bond length | 0.012 |
RMSD bond angle | 1.382 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.890 |
High resolution limit [Å] | 1.820 | 3.920 | 1.820 |
Rmerge | 0.084 | 0.033 | 0.561 |
Number of reflections | 11525 | ||
<I/σ(I)> | 8.2 | ||
Completeness [%] | 89.7 | 99.5 | 51.9 |
Redundancy | 6.1 | 6.7 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 292 | PEG 3350, ammonium acetate, Bis-Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |